#!/usr/bin/env python
#
# Author: LHC simple program
#

'''
A simple example to run RHF 

'''

from pyscf import scf,gto,dft
import pyscf
import numpy as np
import scipy

#ol = pyscf.M(
#   atom = 'H 0 0 0; F 0 0 1.1',  # in Angstrom
#   basis = 'sto-3g',
#   symmetry = True,
#
mol = gto.Mole()
mol.atom = """
O  0.0  0.0  0.0
O  0.0  0.0  1.5
H  1.0  0.0  0.0
H  0.0  0.7  1.0
"""
mol.basis = "6-31G"
mol.verbose = 3
mol.build()
#pyscf interface
A_t=mol.atom_coords() ##
T = mol.intor("int1e_kin")
V = mol.intor('int1e_nuc')
S = mol.intor('int1e_ovlp')
X = scipy.linalg.fractional_matrix_power(S,-0.5)##对S矩阵求S^(-1/2)
eri=mol.intor('int2e')
#print(eri.shape)
Hcore=T + V
scf_eng=dft.RKS(mol)
#grids=dft.Grids(mol)
scf_eng.xc='B3LYPg'
scf_eng.kernel()





